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PuU2(SiPt)2

Alexandria ALEX

Alex-ID: agm024305260 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PuU2(SiPt)2
Alex-ID
agm024305260
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
135.52
ų
Cell a
4.1116
Å
Cell b
4.1116
Å
Cell c
9.5586
Å
α angle
77.58
°
β angle
77.58
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU2(SiPt)2
Pu
1.00 · 14.3%
U
2.00 · 28.6%
Si
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.6332
eV/atom
Corrected total energy
-64.3628
eV
Raw total energy
-64.3628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.4446
Total magnetisation
5.1284
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

PuSiPt U2Si2Pt U2Si UPt

Computed at

2024-11-05 03:55:38.962699

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024305260).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm024305260
data_agm024305260
_cell_length_a     4.11165
_cell_length_b     4.11165
_cell_length_c     9.55862
_cell_angle_alpha  77.57901
_cell_angle_beta   77.57901
_cell_angle_gamma  59.96697
_cell_volume       135.51640
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  U1 U 0.14456 0.14456 0.06624 1.00000
  U2 U 0.85544 0.85544 0.93376 1.00000
  Si1 Si 0.74630 0.74630 0.26116 1.00000
  Si2 Si 0.25370 0.25370 0.73884 1.00000
  Pt1 Pt 0.59816 0.59816 0.70516 1.00000
  Pt2 Pt 0.40184 0.40184 0.29484 1.00000
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